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Intermediate electrostatic field for the elongation method
A simple way to improve the accuracy of the fragmentation methods is proposed. The formalism was applied to the elongation (ELG) method at restricted open-shell Hartree-Fock (ROHF) level of theory. The α-helix conformer of polyglycine was taken as a model system. The modified ELG method includes a simplified electrostatic field resulting from point-charge distribution of the system’s environment. In this way the long-distance polarization is approximately taken into account. The field attenuates during the ELG process to eventually disappear when the final structure is reached. The point-charge distributions for each ELG step are obtained from charge sensitivity analysis (CSA) in force-field atoms resolution. The presence of the intermediate field improves the accuracy of ELG calculations. The errors in total energy and its kinetic and potential contributions are reduced by at least one-order of magnitude. In addition the SCF convergence of ROHF scheme is improved.
cris.lastimport.wos | 2024-04-09T18:14:35Z | |
dc.abstract.en | A simple way to improve the accuracy of the fragmentation methods is proposed. The formalism was applied to the elongation (ELG) method at restricted open-shell Hartree-Fock (ROHF) level of theory. The α-helix conformer of polyglycine was taken as a model system. The modified ELG method includes a simplified electrostatic field resulting from point-charge distribution of the system’s environment. In this way the long-distance polarization is approximately taken into account. The field attenuates during the ELG process to eventually disappear when the final structure is reached. The point-charge distributions for each ELG step are obtained from charge sensitivity analysis (CSA) in force-field atoms resolution. The presence of the intermediate field improves the accuracy of ELG calculations. The errors in total energy and its kinetic and potential contributions are reduced by at least one-order of magnitude. In addition the SCF convergence of ROHF scheme is improved. | pl |
dc.affiliation | Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego | pl |
dc.contributor.author | Kuźniarowicz, Piotr | pl |
dc.contributor.author | Liu, Kai | pl |
dc.contributor.author | Aoki, Yuriko | pl |
dc.contributor.author | Gu, Feng Long | pl |
dc.contributor.author | Stachowicz-Kuśnierz, Anna - 140732 | pl |
dc.contributor.author | Korchowiec, Jacek - 129106 | pl |
dc.date.accession | 2019-02-14 | pl |
dc.date.accessioned | 2015-06-23T07:25:55Z | |
dc.date.available | 2015-06-23T07:25:55Z | |
dc.date.issued | 2014 | pl |
dc.date.openaccess | 0 | |
dc.description.accesstime | w momencie opublikowania | |
dc.description.additional | Na publikacji autorka Stachowicz-Kuśnierz Anna podpisana jako Stachowicz Anna. Anna Stachowicz - Wydział Chemii UJ. | pl |
dc.description.admin | [AB] Stachowicz, Anna 50000141 | pl |
dc.description.number | 6 | pl |
dc.description.version | ostateczna wersja wydawcy | |
dc.description.volume | 20 | pl |
dc.identifier.articleid | 2277 | pl |
dc.identifier.doi | 10.1007/s00894-014-2277-6 | pl |
dc.identifier.eissn | 0948-5023 | pl |
dc.identifier.issn | 1610-2940 | pl |
dc.identifier.project | ROD UJ / P | pl |
dc.identifier.uri | http://ruj.uj.edu.pl/xmlui/handle/item/10035 | |
dc.identifier.weblink | https://link.springer.com/content/pdf/10.1007%2Fs00894-014-2277-6.pdf | pl |
dc.language | eng | pl |
dc.language.container | eng | pl |
dc.rights | Udzielam licencji. Uznanie autorstwa 4.0 Międzynarodowa | * |
dc.rights.licence | CC-BY | |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/legalcode.pl | * |
dc.share.type | inne | |
dc.subtype | Article | pl |
dc.title | Intermediate electrostatic field for the elongation method | pl |
dc.title.journal | Journal of Molecular Modeling | pl |
dc.type | JournalArticle | pl |
dspace.entity.type | Publication |
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Except as otherwise noted, this item is licensed under the Attribution 4.0 International licence